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PUBCHEM-ZINC00322481

 MMsINC code: MMs02653825
Type: Neutral
Formula: C12H19N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)N(C)C)C(OC)=O
InChI:   InChI=1/C12H19N3O3S/c1-8(2)15(12(17)14(3)4)6-10-13-9(7-19-10)11(16)18-5/h7-8H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.368 g/mol  logS: -1.05077  SlogP: 2.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152601  Sterimol/B1: 3.40914  Sterimol/B2: 4.42085  Sterimol/B3: 4.97582
  Sterimol/B4: 5.20301  Sterimol/L: 13.53 
 
 Surface and Volume Properties
  Accessible surface: 496.604  Positive charged surface: 358.44  Negative charged surface: 138.163  Volume: 262.5
  Hydrophobic surface: 380.69  Hydrophilic surface: 115.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.